National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIV.K.1. (III.G.4.)

Transition State Energies for H + H2 = H2 + H


Click on an entry for additional details
Energies in kJ/mol relative to reactant
Methods with predefined basis sets
semi-empirical AM1 -12.8
PM3 -85.3

Energies in kJ/mol relative to reactant
Methods with standard basis sets
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 71.1 75.0 74.8 73.9 70.5 73.6 70.1  
ROHF   5470.6            
density functional B3LYP 15.0 18.4 17.2   13.2 17.8 13.2  
mPW1PW91 22.3 26.5 24.8   20.6 24.5    
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 69.7 71.9 64.0 57.6 55.6 55.3 52.9 31.5
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD 60.5 62.3 54.7   43.9 43.0    
Coupled Cluster CCD 64.1 65.8 58.5 48.8 47.9 47.0 44.1 46.1
CCSD 60.5 62.3 54.8 44.9 43.9 43.1 40.1 42.1
CCSD(T) 60.3 62.0 54.1 43.9 43.1 41.9 39.1 40.9
3-21G 6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.